2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid

C13H22N2O7S — CID 19422480

IUPAC2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
SMILESCCCCS(=O)(=O)N1CCN(CC(=O)O)C(=O)C1C(=O)OCC
InChIInChI=1S/C13H22N2O7S/c1-3-5-8-23(20,21)15-7-6-14(9-10(16)17)12(18)11(15)13(19)22-4-2/h11H,3-9H2,1-2H3,(H,16,17)
InChIKeyBTFOGYMAHFTCQR-UHFFFAOYSA-N
MW350.39 g/mol
LogP-0.72
Rot. Bonds8

About 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid

2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid (PubChem CID 19422480) has the molecular formula C13H22N2O7S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
PubChem CID19422480
Molecular FormulaC13H22N2O7S
Molecular Weight350.39 g/mol
Exact Mass350.11
IUPAC Name2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
SMILESCCCCS(=O)(=O)N1CCN(CC(=O)O)C(=O)C1C(=O)OCC
InChIInChI=1S/C13H22N2O7S/c1-3-5-8-23(20,21)15-7-6-14(9-10(16)17)12(18)11(15)13(19)22-4-2/h11H,3-9H2,1-2H3,(H,16,17)
InChIKeyBTFOGYMAHFTCQR-UHFFFAOYSA-N
XLogP-0.72
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
The IUPAC name of 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid (CID 19422480) is 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid is CCCCS(=O)(=O)N1CCN(CC(=O)O)C(=O)C1C(=O)OCC.
What is the InChIKey of 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
The InChIKey is BTFOGYMAHFTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O7S/c1-3-5-8-23(20,21)15-7-6-14(9-10(16)17)12(18)11(15)13(19)22-4-2/h11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid?
2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid has a molecular weight of 350.39 g/mol, XLogP of -0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfonyl-3-ethoxycarbonyl-2-oxopiperazin-1-yl)acetic acid is sourced from PubChem (CID 19422480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).